2-benzyl-N,1-dimethyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-5-propanamido-1H-1,3-benzodiazole-7-carboxamide

• ChemBase编号: 569348
• 分子式: C24H26N6O3
• 平均质量: 446.50164
• 单一同位素质量: 446.20663872
• SMILES: c1(c2n(c(nc2cc(c1)NC(=O)CC)Cc1ccccc1)C)C(=O)N(Cc1nonc1C)C
• Canonical SMILES: CCC(=O)Nc1cc2nc(n(c2c(c1)C(=O)N(Cc1nonc1C)C)C)Cc1ccccc1
• InChI: InChI=1S/C24H26N6O3/c1-5-22(31)25-17-12-18(24(32)29(3)14-20-15(2)27-33-28-20)23-19(13-17)26-21(30(23)4)11-16-9-7-6-8-10-16/h6-10,12-13H,5,11,14H2,1-4H3,(H,25,31)
• InChIKey: NAMRHDHDMGGBRD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-benzyl-N,1-dimethyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-5-propanamido-1H-1,3-benzodiazole-7-carboxamide
• IUPAC传统名: 2-benzyl-N,3-dimethyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-6-propanamido-1,3-benzodiazole-4-carboxamide
• 别名: 2-benzyl-N,1-dimethyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-5-(propionylamino)-1H-benzimidazole-7-carboxamide

理论计算性质

JChem

• Acid pKa: 13.452824
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.0992403
• LogD (pH = 7.4): 2.2014954
• Log P: 2.2029836
• 摩尔折射率: 126.442 cm^3
• 极化性: 47.475983 Å^3
• 极化表面积: 106.15 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 2.81
• LOG S: -5.29
• 极化表面积: 106.15 Å^2
• 可自由旋转的化学键: 6